Method op spectra analysis and identification

ABSTRACT

A METHOD OF ANALYZING AND INDENTIFYING LINE SPECTRA. THE METHOD USES A KNOWN SPECTRAL DATA FILE TO CALCULATE A CORRECTION EQUATION WHICH IS APPLIED TO THE SPECTRAL DATA FILES FOR A SERIES OF UNKNOWN COMPOUNDS. AFTER DEVELOPING THE EQUATION, IT IS APPLIED TO THE UNKNOWNS WHICH ARE THEN COMPARED WITH A MASTER SEARCH FILE TO IDENTIFY THEM.

DEFENSEVEE PUBLICATIQN UNITED STATES PATENT AND TRADEMARK OFFICEPublished at the request of the applicant or owner in accordance withthe Notice of Dec. f6, 1969, 869 O.G. 687. The abstracts of DefensivePublication applications are identified by distinctly numbered seriesandare arranged chronologically. The heading of each abstract indicates thenumber of pages of specification, including claims and sheets ofdrawings contained in the application as originally filed. The files ofthese applications are available to the public for inspection andreproduction may be purchased for 30 cents a sheet.

Defensive Publication applications have not been examined as to themerits of; alleged invention. The Patent and Trademark Office makes noassertion as to the novelty of the disclosed subject matter.

PUBLISHED SEPTEMBER 2, 1975 STEP -SCAH X-RAY DIGITAL GEHERATOR MICRO-DEHSHJHETER 1B 15/ X-RAY 20 memes PRINTER A method of analyzing andidentifying line spectra. The method uses a known spectral data file tocalculate a correction equation which is applied to the spectral datafiles for a series of unknown compounds. After developing the equation,it is applied to the unknowns which are then compared with a mastersearch file to identify them.

Sept. 2, 1975 R. L. BIEBER ETAL T938,002

METHOD OF SPECTRA ANALYSIS AND IDENTIFICATION Original Filed June 26.1972 11 Sheets-Sheet 1 14 SAMPLES 17 11 /16 12 1 STEP SOAN X-RAY CAMERAEXPOSED DIGITAL GENERATOR FILM MICRO- DENSIOMETER 18 15/ X-RAY 20 FILMCOMPUTER E PRINTER TAPE P5 FIG11 FIG. 3

METHOD OF SPECTRA ANALYSIS AND IDENTIFICATION Original Filed June 26.1972 Sept. 2, 1975 R. L. BIEBER ETAL ll Sheets-Sheet 2 INTENSITY FIG. 4A

. a a u u 0 a n u u a a u u u a o Q au u a u n Q o n a o o o o u u a n na u 0 a I I a c a u I a a a u u a o u u u u c a a u a u a a a n n a a Il u an- FIG. 4B

L. TT

TQBDMOZ Original Filed June 26, 1972 41 CONTROLS ll Sheets-Sheet DATAFILES A II PEAK LOCATION ACORREOTION RNOIIIN L I MASTER LINN TO MATCHOUTPUT REPORTS FILE 45 T IDENTIFICATION OEIINANONNS 5 READ DATA FILES 5TCONVERT EORTIAT AND STORE I ON AUXILIARY NORA FILE LOCATE ALL STANDARDLINES I 58 RETRIEVE FILE NITN CALCULATE LEAST SOIIARES INTERNAL STANDARDCORRECTION EOOATION DETERMINE ZERO POSITION FOR FILE RESULT OF CHECKLOCATE AND EX LINES IN RETRIEIIED FILE TRACT ALL SPECTRAL OF EQUATION ONSTANDARD SMOOTH DATA IN EACH LOCATED LINE LINE FIG. 6

APPLY CORRECTION EQUATION TO LINES IN OTHER SUBFILES OUTPUT DATA FOROTHER SUBFILES J CZ FORMAT OUT PUT FOR COMPOUND SEARCH ITO FIC.5 (44)Sept. 2, 1975 R. L. BIEBER EI'AL T938,002

METHOD OF SPECTRA ANALYSIS AND IDENTIFICATION Original Filed June 26.1972 ll Sheets-Sheet 4 DATA INITIALIZATION AND LOCATION OF ZERO NUMBERSSET POSITION POINTER T0 66 FIRST DATA POINT EXAMINED FROM 5 FIG.8 (77)DESCENDING YES TO RUN FIG.10 (as) INTENSlTY YES T0 PREVIOUS FIG.8 (73)INTENSITY YES To =PREV|0US FIG.8 (76;

SEPARATING YES To PEAK PAIR? ms (78) IAR'E RRR IE I IIA YES ASCENDINGRUN (80) FROM N0 FIG.9 (79) RESET ASCENDING RUN COUNTER ZERO Sept. 2,1975 R. L. BIEBER ETA!- T933902 METHOD OF SPECTRA ANALYSIS ANDIDENTIFICATION Original Filed June 26. 1972 ll Sheets-Sheet 5 FROM FIG.T (68) ASGENDING RUN COUNTER ZERO RUN STARTING POSITING ==POS|TIONPOINTER YES INCREMENT ASGENDING RUN COUNTER BY ONE POINTER BY ONE POSITION POINTER LAST DATA POSITION T0 FIG. T (6T) TO FIG. I2 OR FIG. I4

FIG. 8

Sept. 2, 1975 BIEBER ET AL T938,002

METHOD 01 SPECTRA ANALYSIS AND IDENTIFICATION Original Filed June 26.1972 ll SheetsSheet 6 FROM FROM FIG. I (TO) FIG. 7 (TI) ASCENDING RUNCOUNTER 2 M INIMUN RU N CRITERION '2 TURN OFF SECO NOARY PEAK SWITCHBEOI NN I NG POSITI ON OF PEAIIS RUN STARTING TO LOCATION 1 FIG. I (I2)82 SAVE INTENSITY VALUE SET DESCENDING RUN 84 COUNTER ZERO SET ASOENDINGRUN 85 COUNTER ZERO FIG. 9 TURN OFF SECONDARY se PEAK SWITCH TURN ONDESOENDING 87 RON SWITCH TO FIG. 8 (T6) Sept. 2, 1975 R. 1.. BIEBER ETALT938,002

METHOD OF SPECTRA ANALYSIS AND IDENTIFICATION Original Filed June 26.1972 ll Sheets-Sheet 7 FROM FIG. 7 (67) YES INTENSITY To s INTENSITY 0FPEAK BEGINNING FIG. 11 (103) IN TE N SITY YES 95 v PREVIOUS T N0INCREMENT DESCENDING 90 RUN COUNTER BY ONE TNTEN s l TY YES To =PREV|0UST FIG. 8 (76) 96 N SET ASCENDING RUN COUNTER ZERO MINIMUM RUN YES To ToCRITERION MET FOR DESCENDING RUN HG.11 (102) FIG. H H00) ASCENDING YESRUN COUNT ER T N0 RUN STARTING POSITlON FOR SECONDARY PEAK posmouPOINTER INCREMENT ASCENDING RUN COUNTER BY ONE i FIG. 10

T0 FIG. 11 (98) Sept. 2, 1975 R. L. BIEBER ETAL T938,002

METHOD OF SPECTRA ANALYSIS AND IDENTIFICATION Original Filed Hznm 26.1972 ll Sheets-Sheet 8 FIG. IO (94) ASOENDING RUN COUNTER Z MINIMUM RUNCRITERION -I YES 0 104 RESET POSITION POINTER TO RUN STARTING POSITIONFOR SET DESOENDING RUN SECONDARY PEAK E 99/ COUNTER ZERO FROM H FROMFIG.IO (SI) FIG.1O (96) SAVE INTENSITY VALUE TURN SECONDARY 100/ 102/PEAK SWITCH TO I FROM FIG-8 (I6) F|G.IO (88,92)

SET PEAK ENDING POSITION 105/ POSITION POINTER SAVE INTENSITY VALUE FIG.11 SET ASCENDING RUN IO5 COUNTER ZERO TO FIG 6 (55,56)

Sept 9 1%75 AL T93 002 METHOD OF SPECTRA ANALYSIS AND IONMJEE IOATIQNOriginal Filed June 26. 1972 ll Sheets+Sheet 9 I N E STANDARD UNKN OWN L|NE H I I E TO FIC. I3 (I19) STAN DARD A ND UNKNOWN LI CALCULATEDIFFERENCE BETWEEN A /IIO NE F I I 2 CALCULATE DIFFERENCE BETW STANDARDAND PREVIOUS UN KNOWN LINE EEN DIFFERENCE w ITH LI NE LARGER PREVIOUSUNKNOWN I YES 1/115 SAVE UN KNOWN LINE AS AN OBSERVED LI N E SAVEPREVIOUS UNKNOWN L AS AN OBSERVED LINE INE SAVE ONNNONN POINTER SAVEPREVIOUS UNKNOWN LINE LINE POINTER CONSIDERED LAST STANDARD LINEFIG.I5(I25) INOREM ENT STA N DARD LINE POI NT ER Sept. 2, 1975 R. L.BIEBER ETAL 19381302 METHOD 01? SPECTRA ANALYSIS AND IDENTIFICATIONOriginal FiledFxbzhe 26. 1972 ll Sheets-Sheet 1-0 1 FIG. 12 (I09)INCREMENT UNKNOWN LINE POINTER CONSIDERED LAST UNKNOWN LIN E YESSTANDARD LINE POINTER FIVE YES TO FIC. I2 (I09) USE LAST UNKNOWN LINEFOR 5Ih. OBSERVED LINE FROM FIG. I2 (117) COMPARE ALL UNKNOWN LINESWITHIN A WINDOW AROUND THE OBSERVED LINES 125 AND SELECT A MORE INTENSELINE I CALCULATE SUM OF 124 OBSERVED 2O VALUES CALCULATE SUM OF 125/THEORETICAL 2 N VALUES 126 CALCULATE SUM OF SQUARES OF FIG OBSERVED 2UVALUES CALC ULATE SUM 0F c 121 OF OBSERV D 0 THE CORRECTION EQUATIONSept. 2, 1M5 R. L. BIEBER ETAL T938,002

METHOD OF SPECTRA ANALYSIS AND IDENTIFICATION Original Filed June 26,1972 ll Sheets-Sheet 11 BRINC IN DATA FILE NOT CONTAINING STANDARDLOCATE LINES USING PROCEDURES OF FIGURES T THRU 11 APPLY CALCULATEDCORRECTION 151 EQUATION TO 2!] VALUES OF UNKNOWN ALL FILES FIN I SHED NOI FORMAT INPUT FOR SEARCH WITH MASTER FILE ALL CONTROL YES INPUTSPROCESSED I STOP I NEXT SET OF FILES FIG. I4 155

